CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102607 (2752)

Formula C₁₃H₁₄ClN₃O₃S

MW 327.79

InChIKey HMGIRRBWYKEIBU-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.2856

PSA 99.44

MR 80.8871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.57625

PM7_Total_Energy_ev -3674.12087

PM7_Electronic_Energy_ev -24901.00471

PM7_Dipole_Debye 4.42887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 323.05

PM7_COSMO_Volue_cubic_ang 354.1

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.9467834193245777

OPENEYE_Name 1-(4-chlorophenyl)-3-[(5-ethyl-1~{H}-pyrrol-2-yl)sulfonyl]urea

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc([nH]2)CC)Cl

Canonical_SMILES CCc1ccc([nH]1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

InChI 1/C13H14ClN3O3S/c1-2-10-7-8-12(15-10)21(19,20)17-13(18)16-11-5-3-9(14)4-6-11/h3-8,15H,2H2,1H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C13H14ClN3O3S/c1-2-10-7-8-12(15-10)21(19,20)17-13(18)16-11-5-3-9(14)4-6-11/h3-8,15H,2H2,1H3,(H2,16,17,18)

AuxInfo 1/1/N:12,13,3,4,1,2,5,6,8,9,7,10,11,21,14,15,16,17,18,19,20/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9s12;s9s10;s7s11;s11;d11;;;s10s16d18d19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s15;s16;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;-2.2089,1.5691,0;-1.2577,1.2604,0;.5008,1.5426,0;4.377,2.8527,0;3.2163,1.5672,0;2.6834,3.2152,0;1.9571,2.211,0;2.5725,.308,0;2.2648,1.2595,0;5.2164,6.7743,0;3.3666,4.3441,0;5.9094,3.7999,0;3.6804,5.8155,0;6.2253,5.2709,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.412,.7848,0;-1.1034,1.736,0;.5,2.0426,0;4.7482,2.5176,0;3.5874,1.2321,0;

Duplicates CHEMBL102607

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102607.sdf

Formula	C₁₃H₁₄ClN₃O₃S
MW	327.79
InChIKey	HMGIRRBWYKEIBU-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.2856
PSA	99.44
MR	80.8871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.57625
PM7_Total_Energy_ev	-3674.12087
PM7_Electronic_Energy_ev	-24901.00471
PM7_Dipole_Debye	4.42887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	323.05
PM7_COSMO_Volue_cubic_ang	354.1
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.9467834193245777
OPENEYE_Name	1-(4-chlorophenyl)-3-[(5-ethyl-1~{H}-pyrrol-2-yl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc([nH]2)CC)Cl
Canonical_SMILES	CCc1ccc([nH]1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C13H14ClN3O3S/c1-2-10-7-8-12(15-10)21(19,20)17-13(18)16-11-5-3-9(14)4-6-11/h3-8,15H,2H2,1H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C13H14ClN3O3S/c1-2-10-7-8-12(15-10)21(19,20)17-13(18)16-11-5-3-9(14)4-6-11/h3-8,15H,2H2,1H3,(H2,16,17,18)
AuxInfo	1/1/N:12,13,3,4,1,2,5,6,8,9,7,10,11,21,14,15,16,17,18,19,20/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9s12;s9s10;s7s11;s11;d11;;;s10s16d18d19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s15;s16;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;-2.2089,1.5691,0;-1.2577,1.2604,0;.5008,1.5426,0;4.377,2.8527,0;3.2163,1.5672,0;2.6834,3.2152,0;1.9571,2.211,0;2.5725,.308,0;2.2648,1.2595,0;5.2164,6.7743,0;3.3666,4.3441,0;5.9094,3.7999,0;3.6804,5.8155,0;6.2253,5.2709,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.412,.7848,0;-1.1034,1.736,0;.5,2.0426,0;4.7482,2.5176,0;3.5874,1.2321,0;
Duplicates	CHEMBL102607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102607.sdf